Hi there @ RDKIT,
I have a set of molecules in a mol2 file (DUD set) and I would like to read
them ALL at one go (MolFromMol2File gives me only one molecule, possible the
first).
Any ideas how to do this solely with RDKit ?
(I wouldn't like to hear the YUCK solution - convert MOL2 to SDF, say with
openbabel, and then read in the SDF using SDMolSupplier.
Many Thanks
JP
------------------------------------------------------------------------------
The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE:
Pinpoint memory and threading errors before they happen.
Find and fix more than 250 security defects in the development cycle.
Locate bottlenecks in serial and parallel code that limit performance.
http://p.sf.net/sfu/intel-dev2devfeb
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
